2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate

C31H32N4O7 — CID 136830324

IUPAC2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCCCOCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C31H32N4O7/c1-2-3-18-39-19-20-42-31(38)28-27(29(36)35(34-28)25-10-6-4-7-11-25)33-32-24-16-14-23(15-17-24)30(37)41-22-21-40-26-12-8-5-9-13-26/h4-17,34H,2-3,18-22H2,1H3/b33-32+
InChIKeyFYRZMQYLYQRNBQ-ULIFNZDWSA-N
MW572.62 g/mol
LogP5.79
Rot. Bonds15

About 2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate

2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate (PubChem CID 136830324) has the molecular formula C31H32N4O7 and a molecular weight of 572.62 g/mol. Its IUPAC name is 2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Name2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate
PubChem CID136830324
Molecular FormulaC31H32N4O7
Molecular Weight572.62 g/mol
Exact Mass572.23
IUPAC Name2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate
SMILESCCCCOCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)OCCOc2ccccc2)cc1
InChIInChI=1S/C31H32N4O7/c1-2-3-18-39-19-20-42-31(38)28-27(29(36)35(34-28)25-10-6-4-7-11-25)33-32-24-16-14-23(15-17-24)30(37)41-22-21-40-26-12-8-5-9-13-26/h4-17,34H,2-3,18-22H2,1H3/b33-32+
InChIKeyFYRZMQYLYQRNBQ-ULIFNZDWSA-N
XLogP5.79
TPSA133.57 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.62
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate?
The IUPAC name of 2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate (CID 136830324) is 2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate.
What is the SMILES notation for 2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate?
The canonical SMILES for 2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate is CCCCOCCOC(=O)c1[nH]n(-c2ccccc2)c(=O)c1/N=N/c1ccc(C(=O)OCCOc2ccccc2)cc1.
What is the InChIKey of 2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate?
The InChIKey is FYRZMQYLYQRNBQ-ULIFNZDWSA-N. The full InChI is InChI=1S/C31H32N4O7/c1-2-3-18-39-19-20-42-31(38)28-27(29(36)35(34-28)25-10-6-4-7-11-25)33-32-24-16-14-23(15-17-24)30(37)41-22-21-40-26-12-8-5-9-13-26/h4-17,34H,2-3,18-22H2,1H3/b33-32+.
What are the key properties of 2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate?
2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate has a molecular weight of 572.62 g/mol, XLogP of 5.79, 15 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxyethyl 3-oxo-4-[[4-(2-phenoxyethoxycarbonyl)phenyl]diazenyl]-2-phenyl-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 136830324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).